
 CHEMBL3343987

 45 46  0  0  0  0  0  0  0  0999 V2000
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   -0.5820    1.0788   -0.7545 C   0  0  0  0  0
   -0.5000    0.2376    0.5168 C   0  0  0  0  0
    0.0925   -1.0402    0.0782 N   0  0  0  0  0
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    0.5938   -1.8768   -2.1854 C   0  0  0  0  0
    1.1221   -1.2758   -3.1176 O   0  0  0  0  0
    0.9283   -3.1709   -1.8402 N   0  0  0  0  0
    1.9942   -3.9134   -2.5223 C   0  0  0  0  0
    2.3344   -5.2301   -1.8017 C   0  0  0  0  0
    3.1243   -5.0440   -0.5272 C   0  0  0  0  0
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   -0.1962    3.8855   -1.4718 N   0  0  0  0  0
   -2.2526    4.2903   -0.7779 N   0  0  0  0  0
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   -3.0392    3.9098   -0.2596 H   0  0  0  0  0
   -1.8906    5.1156   -0.3166 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3343987

>  <PubChem CID>
118717463

>  <Formula>
C15H22N6O2

>  <Molecular Weight>
318.381000

>  <IUPAC Name>
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-(diaminomethylideneamino)pyrrolidine-2-carboxamide

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(CNC1C(=O)NC(CC2=CC=CC=C2)C(=O)N)N=C(N)N

>  <Isomeric SMILES>
C1[C@@H](CN[C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C15H22N6O2/c16-13(22)11(6-9-4-2-1-3-5-9)21-14(23)12-7-10(8-19-12)20-15(17)18/h1-5,10-12,19H,6-8H2,(H2,16,22)(H,21,23)(H4,17,18,20)/t10-,11-,12-/m0/s1

>  <InChI Key>
YYVXAXFBIPVEPU-SRVKXCTJSA-N

